1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione

C17H24N2O4 — CID 166746997

IUPAC1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)C2CCCCCC2NN)cc1OC
InChIInChI=1S/C17H24N2O4/c1-22-14-9-8-11(10-15(14)23-2)16(20)17(21)12-6-4-3-5-7-13(12)19-18/h8-10,12-13,19H,3-7,18H2,1-2H3
InChIKeyWEEVZXHAYWSBSJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.87
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione

1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione (PubChem CID 166746997) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione
PubChem CID166746997
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)C2CCCCCC2NN)cc1OC
InChIInChI=1S/C17H24N2O4/c1-22-14-9-8-11(10-15(14)23-2)16(20)17(21)12-6-4-3-5-7-13(12)19-18/h8-10,12-13,19H,3-7,18H2,1-2H3
InChIKeyWEEVZXHAYWSBSJ-UHFFFAOYSA-N
XLogP1.87
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione (CID 166746997) is 1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione is COc1ccc(C(=O)C(=O)C2CCCCCC2NN)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione?
The InChIKey is WEEVZXHAYWSBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-22-14-9-8-11(10-15(14)23-2)16(20)17(21)12-6-4-3-5-7-13(12)19-18/h8-10,12-13,19H,3-7,18H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione?
1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione has a molecular weight of 320.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(2-hydrazinylcycloheptyl)ethane-1,2-dione is sourced from PubChem (CID 166746997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).